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forum:data:2020:pes [2020/04/30 12:10] – Created from the form at forum:start Riccardo Piomboforum:data:2020:pes [2020/04/30 12:21] – Riccardo Piombo
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 Here is the part of the script where I compute the PES Spectrum. If necessary, I can also send you the part of the code in which the Hamiltonian is defined. Here is the part of the script where I compute the PES Spectrum. If necessary, I can also send you the part of the code in which the Hamiltonian is defined.
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 +A small clarification: the system is a molecule formed by a transition metal and a Ligand atom. I'm considering only the sub-shell 4d of the TM while I'm considering a sub-shell with the same symmetry as the 4d in the Ligand: the latter is formed by the bonding linear combinations of p spin-orbitals.
  
 <code> <code>

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